mcf2graph (29jan17)

git-svn-id: svn://tug.org/texlive/trunk@43081 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 69 insertions, 41 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 86aed79aff3..7fa4db15f74 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.08     Copyright (c) 2013-2017   Akira Yamaji
+% mcf2graph ver 4.09     Copyright (c) 2013-2017   Akira Yamaji
 %
 % Permission is hereby granted, free of charge, to any person obtaining a copy of this software
 % and associated documentation files (the "Software"), to deal in the Software without restriction,
@@ -27,7 +27,7 @@
 % Set outputformat to "svg"       : mpost -s ahangle=2  FILENAME
 % Set outputformat to MDL Molfile : mpost -s ahangle=3  FILENAME
 % Set first font only (for test)  : mpost -s ahlength=1 FILENAME
-% Set output checklist            : mpost -s ahlength=2 FILENAME
+% Set output report               : mpost -s ahlength=2 FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
 message " This is mcf2graph ver 4.0  2017.1";
@@ -36,11 +36,11 @@ newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,def_num,def_int,tbl_cnt;
 numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
         tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
 string  tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
-picture atom_font[],mol_stru[];
+picture atom_font[],str_font[],mol_stru[],save_pict;
 %-------------------------------------------------------------------------------------------------
 char_num:=str_cnt:=proc_end:=0;
 sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=sw_expand:=sw_font_frame:=0;
-sw_atom_frame:=sw_checklist:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_clip:=0;
+sw_atom_frame:=sw_report:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_clip:=0;
 numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20;
 aux_delimiter:=";";  var1:="jobname";  tag1:="F";  var2:="char_num"; tag2:="C";
 for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor
@@ -50,7 +50,7 @@ if (known green)and(known ahlength):
   color color_list[];
   mp_log_name:=jobname&"-info.aux";
   if     ahlength=1: proc_end:=1;  fi                          % first molecular only
-  if     ahlength=2: sw_checklist:=1; def shipit = enddef; fi  % checklist on
+  if     ahlength=2: sw_report:=1; def shipit = enddef; fi     % report on
   if     ahangle=0: def shipit = enddef;                       % No image file
   elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.1;      % PNG format
   elseif ahangle=2: outputformat:="svg";                       % SVG format
@@ -94,7 +94,7 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li
 def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
 %--------------------------------------------------------------------------------------------------
 def parameter_list=
-  sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout,
+  sw_report,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout,
   sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip,
   margin_left_right,margin_top_bottom,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,
   ratio_chain_ring,max_bond_width,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond,
@@ -112,6 +112,7 @@ def restore_par(text t)=  nA:=0;
   forsuffixes list=t: if list<>save_para[incr nA]: list:=save_para[nA]; fi endfor enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def beginfont(text s)=
+  char_num:=char_num+1;
   store_par(parameter_list);
   begingroup
   save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,
@@ -123,7 +124,6 @@ def beginfont(text s)=
   for i:=1 upto max_inf_num: info[i]:=":"; endfor
   f_ext:=inf_num:=cntM:=0;
   for list=s: info[incr inf_num]:=list; endfor
-  char_num:=char_num+1;
 enddef;
 %==================================================================================================
 def endfont=
@@ -145,10 +145,11 @@ def endfont=
   beginchar(char_num,font_wd#,font_ht#,0)
   if (sw_font_frame=1)or(sw_font_frame=3): draw_frame((0,0),w,h,thickness_font_frame); fi
   if (sw_font_frame=2)or(sw_font_frame=3):
-    nA:=w-2margin_left_right; nB:=h-2margin_top_bottom; pT:=(margin_left_right,margin_top_bottom);
+    nA:=w-2margin_left_right; nB:=h-2margin_top_bottom;
+    pT:=(margin_left_right,margin_top_bottom);
     draw_frame(pT,nA,nB,thickness_font_frame);  fi
   if sw_font_frame=4: draw_corner(w,h,thickness_font_frame); fi
-  if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): proc_calc_out; fi
+  if (sw_auxout=1)or(sw_report=1)or(sw_MOLout=1): proc_calc_out; fi
   for i=1 upto cntM:
     addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
   endfor
@@ -316,6 +317,27 @@ def ext(text s)=
   s addto mol_stru[cntM] also currentpicture; clearit;
   endgroup;
 enddef;
+%--------------------------------------------------------------------------------------------------
+def use_font(expr WD)=
+  save_pict:=currentpicture;
+  for i=1 upto 128: f_char[i]:=1; endfor
+  proc_char_setup(str_font)(WD);
+  str_wd#:=WD;
+  define_pixels(str_wd);
+  currentpicture:=save_pict;
+enddef;
+%--------------------------------------------------------------------------------------------------
+def puts(expr PA)(expr STR)=
+  begingroup
+  save cp; pair cp;
+  cp:=PA;
+  for i=0 upto length(STR)-1:
+    nA:=ASCII(pic_c(i,STR));
+    addto currentpicture also str_font[nA] shifted (cp-(0,str_wd*tbl_char_dp[nA]));
+    cp:=cp+(str_wd*tbl_char_wd[nA],0);
+  endfor
+  endgroup;
+enddef;
 %=================================================================================================
 def MCf(text s)= MCd(1,1)(.5,.5)(s) enddef;  % MC fill draw
 %-------------------------------------------------------------------------------------------------
@@ -359,7 +381,7 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
     if bond_len#>max_bond_length#:
        bond_len#:=max_bond_length#; proc_size_setup; proc_skeleton; proc_scaling;  fi
   fi
-  proc_char_setup;
+  proc_char_setup(atom_font)(atom_wd#);
   %-----------------------------------------------------------------------------------------------
   for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
   for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
@@ -462,9 +484,15 @@ enddef;
 %-------------------------------------------------------------------------------------------------
 def char_use_check=
   for i=1 upto 128: f_char[i]:=0; endfor
-  if (sw_numberA>0)or(sw_numberB>0): for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor
-  else: for i=1 upto cntA: if numS[i]<>0: for j=0 upto length(strD[numS[i]])-1:
-    f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor fi endfor fi
+  if (sw_numberA<>0)or(sw_numberB<>0):
+    for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor
+  else:
+    for i=1 upto cntA:
+      if numS[i]<>0:
+        for j=0 upto length(strD[numS[i]])-1: f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor
+      fi
+    endfor
+  fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def proc_bond_atom(expr n)=
@@ -747,7 +775,7 @@ CH3:='("C{H_3_}"); CN:='("CN"); NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"
 SO3:='("S{O_3_}"); NMe:=N!:='(N,/Me); iPr:=Me!:='(60,-2\); tBu:='(60,-2\,-3*,60);
 OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:=OMe!:='(O,!,iPr); 
 SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:=SMe!:='(S,!,iPr);
-COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!);
+COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!2);
 OCOMe:=OCO!:='(O,!,//O,!); COOEt:=COO!2:='(//O,!,O,!2);
 COOiPr:=COOMe!:='(//O,!,O,!,iPr); COOPr:=COO!3:='(//O,!,O,!3);
 COOtBu:='(//O,!,O,!,tBu); NMeMe:=NMe!:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
@@ -780,15 +808,15 @@ char_size_set(.7)( 1)(.15)("pqg");
 char_size_set(.7)(.8)(  0)("acekosuvxzwry");
 char_size_set(.4)( 1)(  0)(".,:;'`");
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def proc_char_setup=
+def proc_char_setup(suffix FONT)(expr SIZE)=
 begingroup
 save Z,aW,aH,fW,hW,hW,hH,fP,hP,vL,hL,PO,POh,sH,FD;
 pair Z[];
 %---------------------------------------------------------------
 def FD(expr c)(text s)=
   if f_char[ASCII(c)]=1:
-    aW#:=atom_wd#*tbl_char_wd[ASCII(c)]*(1-ratio_atomgap_atom*2);
-    aH#:=atom_wd#*tbl_char_ht[ASCII(c)]*(1-ratio_atomgap_atom*2);
+    aW#:=SIZE*tbl_char_wd[ASCII(c)]*(1-ratio_atomgap_atom*2);
+    aH#:=SIZE*tbl_char_ht[ASCII(c)]*(1-ratio_atomgap_atom*2);
     define_pixels(aW,aH);
     fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH;
     Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z08:=( 0,hH);
@@ -796,7 +824,7 @@ def FD(expr c)(text s)=
     Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z06:=(hW,aH); Z07:=(hW, 0); Z11:=(hW,aW);
     Z15:=(fW,aH); Z17:=(aW,hH);
     s;
-    atom_font[ASCII(c)]:=
+    FONT[ASCII(c)]:=
     currentpicture shifted (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd);
     clearit;
   fi
@@ -926,21 +954,21 @@ def STb(expr a)(text s)=
 enddef;
 %==================================================================================================
 tbl_cnt:=0;
-STa("C"   ,12.0107,   12.0000000);      STa("H"   , 1.00794,    1.00782503223);
-STa("{Al}",26.9815,   26.98153853);     STa("{As}",74.9216,    74.92159457);
-STa("B"   ,10.811,    11.00930536);     STa("{Br}",79.904,     78.9183376);
-STa("{Ca}",40.078,    39.962590863);    STa("{Cl}",35.453,     34.968852);
-STa("{Co}",58.933194, 58.93319429);     STa("{Cr}",51.9961,    51.94050623);
-STa("{Cu}",63.546,    62.92959772);     STa("D"   ,2.012,       2.01410177812);
-STa("F"   ,18.9984,   18.99840316273);  STa("{Fe}",55.845,     55.93493633);
-STa("{Hg}",200.59,   201.97064340);     STa("I"   ,126.90447, 126.9044719);
-STa("K"   ,39.0983,   38.9637064864);   STa("{Li}",6.941,       7.0160034366);
-STa("{Mg}",24.305,    23.985041697);    STa("{Mn}",54.938044,  54.93804391);
-STa("N"   ,14.0067,    14.00307400443); STa("{Na}",22.98977,  22.9897692820);
-STa("{Ni}",58.693,     57.93534241);    STa("O"   ,15.9994,   15.99491461957);
-STa("P"   ,30.973762,  30.97376199842); STa("S"   ,32.065,    31.9720711744);
-STa("{Se}",78.971,     79.9165218);     STa("{Si}",28.0855,   27.97692653465);
-STa("{Sn}",118.71,   119.90220163);     STa("{Ti}",47.867,     47.94794198);
+STa("C"   ,12.0107,   12.0000000);      STa("H"   , 1.00794,   1.00782503223);
+STa("{Al}",26.9815,   26.98153853);     STa("{As}",74.9216,   74.92159457);
+STa("B"   ,10.811,    11.00930536);     STa("{Br}",79.904,    78.9183376);
+STa("{Ca}",40.078,    39.962590863);    STa("{Cl}",35.453,    34.968852);
+STa("{Co}",58.933194, 58.93319429);     STa("{Cr}",51.9961,   51.94050623);
+STa("{Cu}",63.546,    62.92959772);     STa("D"   ,2.012,      2.01410177812);
+STa("F"   ,18.9984,   18.99840316273);  STa("{Fe}",55.845,    55.93493633);
+STa("{Hg}",200.59,   201.97064340);     STa("I"   ,126.90447,126.9044719);
+STa("K"   ,39.0983,   38.9637064864);   STa("{Li}",6.941,      7.0160034366);
+STa("{Mg}",24.305,    23.985041697);    STa("{Mn}",54.938044, 54.93804391);
+STa("N"   ,14.0067,   14.00307400443); STa("{Na}",22.98977,   22.9897692820);
+STa("{Ni}",58.693,    57.93534241);    STa("O"   ,15.9994,    15.99491461957);
+STa("P"   ,30.973762, 30.97376199842); STa("S"   ,32.065,     31.9720711744);
+STa("{Se}",78.971,    79.9165218);     STa("{Si}",28.0855,    27.97692653465);
+STa("{Sn}",118.71,   119.90220163);     STa("{Ti}",47.867,    47.94794198);
 STa("{Zn}",65.409,    63.92914201);
 %--------------------------------------------------------------------------------------------------
 STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N");
@@ -1020,7 +1048,7 @@ def proc_calc_out=
   cal_MI:=substring (0,10) of decimal(MI_num);
   cal_MW:=substring (0,8)  of decimal(MW_num);
   if sw_auxout=1:    proc_auxfile_out;   fi
-  if sw_checklist=1: proc_checklist_out; fi
+  if sw_report=1:    proc_report_out; fi
   if sw_MOLout=1:    proc_MOLfile_out;    fi
   endgroup
 enddef;
@@ -1045,20 +1073,20 @@ vardef round_auto(expr n)=
   elseif (n<400)and(n>-400): round(n*10)/10      else: round(n) fi
 enddef;
 %--------------------------------------------------------------------------------------------------
-def proc_checklist_out=
+def proc_report_out=
   message "%------------------------------------------------------------------";
   message "%  Molecular name = "& inf_EN;
   message "%  Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
-  message "%  Width * Height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht);
-  message "%  Shift width * height  = "& fdr(8)(minX)&" * "&fdr(8)(minY);
+  message "%  Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
+  message "%  Shift width * height  = "& fdr(10)(minX)&" * "&fdr(10)(minY);
   message "%  Bond length = "&fdr(3)(bond_len)&"   Atom size   = "&fdr(3)(atom_wd);
   message "%  Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
           " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H);
   message "%------------------------------------------------------------------";
-  message "%< NO.  >< x axis  , y axis >< atom  >< bond >< hide_H >";
+  message "%< NO.  >(  x axis   ,   y axis   )< atom  >< bond >< hide_H >";
   for i=1 upto cntA:
-    message "%  A"&fdl(4)(i)&" ("&fdr(7)(round_auto(xpart(posA[i])/bond_len))&" , "&
-            fdr(7)(round_auto(ypart(posA[i])/bond_len))&" )  "&fixed_l(8)(strD[numS[i]])&
+    message "%  A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
+            fdr(10)(round_auto(ypart(posA[i])/bond_len))&" )  "&fixed_l(8)(strD[numS[i]])&
             "  "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) fi;
   endfor
   message "%------------------------------------------------------------------";
@@ -1084,7 +1112,7 @@ def proc_checklist_out=
        if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
      fi
   endfor
-  message "% Mono isotopic:" &cal_MI_str;
+  message "% Monoisotopic mass: "&cal_MI_str;
   message "% Weight  Calc: " &cal_MW_str &" / Input: "
     if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi;
   message "% Fomula  Calc: "&cal_FM&" / Input: "